# | Line 1 | Line 1 | |
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1 | #include "water.md" | |
2 | ||
3 | < | nComponents = 1; |
3 | > | |
4 | component{ | |
5 | type = "SPCE"; | |
6 | nMol = 256; | |
# | Line 11 | Line 11 | electrostaticScreeningMethod = "damped"; | |
11 | ensemble = NVE; | |
12 | forceField = "DUFF"; | |
13 | electrostaticSummationMethod = "shifted_force"; | |
14 | < | electrostaticScreeningMethod = "damped"; |
14 | > | electrostaticScreeningMethod = "undamped"; |
15 | dielectric = 80.0; | |
16 | < | dampingAlpha = 0.2; |
16 | > | dampingAlpha = 0.20; |
17 | cutoffRadius = 9.0; | |
18 | – | switchingRadius = 7.7; |
18 | ||
19 | targetTemp = 300; | |
20 | targetPressure = 1.0; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |